Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
22050-03-9 / 4-amino-2-methylbutanoic acid;hydrochloride
Basic Information
CAS
22050-03-9
Multi CAS
No
Molecular Formula
C5H12ClNO2
Molecular Weight
153.610000
Exact Mass
153.055656
SMILES
CC(CCN)C(=O)O.Cl
InChI
InChI=1S/C5H11NO2.ClH/c1-4(2-3-6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8);1H
InChIKey
SWNMNSZJSKBCLH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.72
TPSA
63.32
LogP / Solubility
WLOGP
0.48
MLOGP
0.41
XLogP3
0.48
Consensus LogP
0.46
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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- Purity/Analytical method: >99.0%
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